3-chloro-N-cyclopentyl-4-{[1-(3-hydroxypropyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 575312
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)CCCO)cc1)Cl)NC1CCCC1
• Canonical SMILES: OCCCN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H29ClN2O3/c21-18-14-15(20(25)22-16-4-1-2-5-16)6-7-19(18)26-17-8-11-23(12-9-17)10-3-13-24/h6-7,14,16-17,24H,1-5,8-13H2,(H,22,25)
• InChIKey: MCUUPSSVHSPMJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-{[1-(3-hydroxypropyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-{[1-(3-hydroxypropyl)piperidin-4-yl]oxy}benzamide
• 别名: 3-chloro-N-cyclopentyl-4-{[1-(3-hydroxypropyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.758956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68546456
• LogD (pH = 7.4): 1.0524514
• Log P: 2.2453012
• 摩尔折射率: 104.3231 cm^3
• 极化性: 40.3678 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.39
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7